2GEH
N-Hydroxyurea, a versatile zinc binding function in the design of metalloenzyme inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-02-06 |
Detector | OXFORD SAPPHIRE CCD |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.201, 41.453, 72.268 |
Unit cell angles | 90.00, 104.40, 90.00 |
Refinement procedure
Resolution | 10.000 - 2.000 |
R-factor | 0.207 |
Rwork | 0.199 |
R-free | 0.22900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.380 |
Data reduction software | MOSFLM |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 15.000 | 2.110 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.140 | |
Number of reflections | 16061 | |
<I/σ(I)> | 10 | |
Completeness [%] | 98.9 | 93.9 |
Redundancy | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.7 | 278 | Tris.HCl pH 7.7-7.8, sodium 4-(hydroxymercury)benzoate , VAPOR DIFFUSION, HANGING DROP, temperature 278K |